4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile

C23H23FN4O3 — CID 39965502

About 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile

4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile (PubChem CID 39965502) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile
• PubChem CID: 39965502
• Molecular Formula: C23H23FN4O3
• Molecular Weight: 422.46 g/mol
• Exact Mass: 422.18
• IUPAC Name: 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile
• SMILES: COc1ccc(CN2CCN(C(=O)c3c(C)oc(-n4cccc4)c3C#N)CC2)cc1F
• InChI: InChI=1S/C23H23FN4O3/c1-16-21(18(14-25)23(31-16)28-7-3-4-8-28)22(29)27-11-9-26(10-12-27)15-17-5-6-20(30-2)19(24)13-17/h3-8,13H,9-12,15H2,1-2H3
• InChIKey: DJBBFRUDFVCXDQ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 74.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.46
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile?

The IUPAC name of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile (CID 39965502) is 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile.

What is the SMILES notation for 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile?

The canonical SMILES for 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile is COc1ccc(CN2CCN(C(=O)c3c(C)oc(-n4cccc4)c3C#N)CC2)cc1F.

What is the InChIKey of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile?

The InChIKey is DJBBFRUDFVCXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-16-21(18(14-25)23(31-16)28-7-3-4-8-28)22(29)27-11-9-26(10-12-27)15-17-5-6-20(30-2)19(24)13-17/h3-8,13H,9-12,15H2,1-2H3.

What are the key properties of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile?

4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile has a molecular weight of 422.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile is sourced from PubChem (CID 39965502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).